ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine

C16H21N7S — CID 91029394

IUPACethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESCC.CSc1nc(C)cc(-n2nc(Nc3ccccc3)nc2N)n1
InChIInChI=1S/C14H15N7S.C2H6/c1-9-8-11(18-14(16-9)22-2)21-12(15)19-13(20-21)17-10-6-4-3-5-7-10;1-2/h3-8H,1-2H3,(H3,15,17,19,20);1-2H3
InChIKeyUDIOPMDKRGCFDW-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.44
Rot. Bonds4

About ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine

ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 91029394) has the molecular formula C16H21N7S and a molecular weight of 343.46 g/mol. Its IUPAC name is ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Nameethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID91029394
Molecular FormulaC16H21N7S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Nameethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESCC.CSc1nc(C)cc(-n2nc(Nc3ccccc3)nc2N)n1
InChIInChI=1S/C14H15N7S.C2H6/c1-9-8-11(18-14(16-9)22-2)21-12(15)19-13(20-21)17-10-6-4-3-5-7-10;1-2/h3-8H,1-2H3,(H3,15,17,19,20);1-2H3
InChIKeyUDIOPMDKRGCFDW-UHFFFAOYSA-N
XLogP3.44
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine (CID 91029394) is ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine is CC.CSc1nc(C)cc(-n2nc(Nc3ccccc3)nc2N)n1.
What is the InChIKey of ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is UDIOPMDKRGCFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7S.C2H6/c1-9-8-11(18-14(16-9)22-2)21-12(15)19-13(20-21)17-10-6-4-3-5-7-10;1-2/h3-8H,1-2H3,(H3,15,17,19,20);1-2H3.
What are the key properties of ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine has a molecular weight of 343.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 91029394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).